MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00719334

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-16-25-21-10-8-20(9-11-21)22(24)23-14-12-19(13-15-23)17-18-6-4-3-5-7-18/h3-11,19H,2,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.569 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.77591	SlogP: 4.57027	Reactive groups: 0

Topological Properties
Globularity: 0.0343487	Sterimol/B1: 2.35067	Sterimol/B2: 3.4545	Sterimol/B3: 3.76016
Sterimol/B4: 6.97007	Sterimol/L: 20.8249

Surface and Volume Properties
Accessible surface: 639.864	Positive charged surface: 432.138	Negative charged surface: 207.726	Volume: 355
Hydrophobic surface: 576.805	Hydrophilic surface: 63.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.